3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]aniline

• ChemBase ID: 120584
• Molecular Formular: C18H20ClN3O
• Molecular Mass: 329.8239
• Monoisotopic Mass: 329.12948996
• SMILES: C(=O)(N1CCN(c2c(cc(cc2)N)Cl)CC1)c1c(C)cccc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)N1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C18H20ClN3O/c1-13-4-2-3-5-15(13)18(23)22-10-8-21(9-11-22)17-7-6-14(20)12-16(17)19/h2-7,12H,8-11,20H2,1H3
• InChIKey: LVLZNWOFMMCTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]aniline
• Synonyms: (4-(4-amino-2-chlorophenyl)piperazin-1-yl)(o-tolyl)methanone

Database IDs

• PubChem SID: 162214937
• PubChem CID: 935800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1739836
• LogD (pH = 7.4): 3.2962112
• Log P: 3.2980182
• Molar Refractivity: 96.0248 cm^3
• Polarizability: 35.305008 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true